| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Meeting Materials Challenges for the Future of Fusion Energy
|
| Presentation Title |
A Machine Learned Potential for H Behavior in Dispersion-Strengthened W |
| Author(s) |
Ember Sikorski, Mary Alice Cusentino, Charles Rackley, Meg McCarthy, James Goff, Aidan Thompson, Mitch Wood |
| On-Site Speaker (Planned) |
Ember Sikorski |
| Abstract Scope |
To investigate the effects of plasma exposure on dispersion strengthened tungsten, we developed a W-ZrC-H machine learned interatomic potential. Specifically, Atomic Cluster Expansion (ACE) enabled accurate, stable behavior for this material system. While ACE lends itself to describing both metal and nonmetal behavior, its hyperparameters lead to pair-wise explosion with increasing number of elements. We will discuss a recipe for optimizing these hyperparameters that is broadly applicable to the development of other multi-element ACE potentials. The potential will be demonstrated by quantifying hydrogen diffusion and trapping at W-ZrC interfaces to assess the impact of the dispersoid on hydrogen retention. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Nuclear Materials, Computational Materials Science & Engineering |